Relativistic all-electron ab initio calculations of ground and excited states of LiHg including spin–orbit effects

Gleichmann, Matthias M.; Hess, Bernd A.
December 1994
Journal of Chemical Physics;12/1/1994, Vol. 101 Issue 11, p9691
Academic Journal
We present the results of relativistic all-electron ab initio calculations on LiHg including spin–orbit effects. Kinematical relativistic effects were taken into account by use of the spin-free no-pair Hamiltonian obtained from a second-order Douglas–Kroll transformation, the spin–orbit coupling by use of a relativistically corrected spin–orbit operator also based on the Douglas–Kroll transformation, which was used for the first time within molecular calculations. From these calculations, the dissociation and transition energies of the ground state and seven excited states of the LiHg excimer as well as their spectroscopic parameters were determined. The results are in good agreement with the existing experimental data. © 1994 American Institute of Physics.


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